6-amino-2,3-dihydro-1,3-benzothiazol-2-one

• ChemBase ID: 18078
• Molecular Formular: C7H6N2OS
• Molecular Mass: 166.20034
• Monoisotopic Mass: 166.02008382
• SMILES: c1(=O)sc2c([nH]1)ccc(c2)N
• Canonical SMILES: Nc1ccc2c(c1)sc(=O)[nH]2
• InChI: InChI=1S/C7H6N2OS/c8-4-1-2-5-6(3-4)11-7(10)9-5/h1-3H,8H2,(H,9,10)
• InChIKey: CLYCLRFHPKKUBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-2,3-dihydro-1,3-benzothiazol-2-one
• IUPAC Traditional name: 6-amino-3H-1,3-benzothiazol-2-one
• Synonyms: 6-Amino-3H-benzothiazol-2-one; 6-amino-2,3-dihydro-1,3-benzothiazol-2-one

Database IDs

• CAS Number: 56354-98-4
• MDL Number: MFCD07792930; MFCD00458161
• PubChem SID: 160981385
• PubChem CID: 6453329

CALCULATED PROPERTIES

• Acid pKa: 11.945254
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1588236
• LogD (pH = 7.4): 1.1605545
• Log P: 1.1605885
• Molar Refractivity: 47.4079 cm^3
• Polarizability: 16.855658 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 221 - 223°C
• Hydrophobicity(logP): 0.541

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%